Final Magnetic Moment0.155 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.871 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.135 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + SiO2 + Cr2O3 |
Band Gap2.108 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 187.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 229.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 137.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 229.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.2 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 212.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 161.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 137.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 275.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 321.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 229.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 229.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 167.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 137.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 137.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 161.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 286.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 275.2 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 286.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 229.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 137.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 45.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 286.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 137.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 229.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 45.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 212.2 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 187.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 229.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 229.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 191.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 161.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 275.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 183.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 321.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 229.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 183.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 321.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 229.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 161.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 229.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgSiO3 (mp-557803) | 0.3272 | 0.031 | 3 |
MgSiO3 (mp-5834) | 0.3227 | 0.026 | 3 |
MgSiO3 (mp-1020125) | 0.3193 | 0.029 | 3 |
MgSiO3 (mp-1020124) | 0.2810 | 0.028 | 3 |
MgSiO3 (mp-1020123) | 0.2847 | 0.039 | 3 |
LiV(SiO3)2 (mp-766728) | 0.2590 | 0.041 | 4 |
MgFe(SiO3)2 (mvc-14507) | 0.2616 | 0.182 | 4 |
LiMn(SiO3)2 (mp-761439) | 0.1909 | 0.055 | 4 |
MgCr(SiO3)2 (mvc-6880) | 0.2779 | 0.770 | 4 |
MgCu(SiO3)2 (mvc-6441) | 0.2716 | 0.061 | 4 |
Li3MnV(PO4)3 (mp-779876) | 0.4580 | 0.219 | 5 |
Li6MnV3(PO4)6 (mp-778914) | 0.4631 | 0.228 | 5 |
Li3MnV(PO4)3 (mp-780675) | 0.4458 | 0.222 | 5 |
Li6MnV3(PO4)6 (mp-779387) | 0.4417 | 0.232 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.4511 | 0.145 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6955 | 0.085 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6761 | 0.003 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.5479 | 0.026 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5763 | 0.041 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6919 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5729 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Si O |
Final Energy/Atom-7.3923 eV |
Corrected Energy-640.3500 eV
Uncorrected energy = -591.3820 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.999 eV/atom x 8.0 atoms) = -15.9920 eV
Corrected energy = -640.3500 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)